Efaproxiral-d6

CAT: 0926-WZB81516-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-WZB81516-02Size:5 mg

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CAS Number

1246815-16-6

Smiles

CC1=CC (=CC (=C1) NC (=O) CC2=CC=C (C=C2) OC (C) (C) C (=O) O) C

Molecular Formula

C20H23NO4

Molecular Weight

347.4 g/mol

Controlled

Chemical Information

Efaproxiral-d6

CAS Number	1246815-16-6
PubChem CID	71316304
IUPAC Name	3,3,3-trideuterio-2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-(trideuteriomethyl)propanoic acid
Molecular Formula	C20H23NO4
Molecular Weight	347.4
XLogP	3.6
Topological Polar Surface Area	75.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	458

SMILES

[2H]C([2H])([2H])C(C(=O)O)(C([2H])([2H])[2H])OC1=CC=C(C=C1)CC(=O)NC2=CC(=CC(=C2)C)C

InChI

InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)/i3D3,4D3

InChIKey

BNFRJXLZYUTIII-LIJFRPJRSA-N

Chemical Structure

2D Structure

CAS: 1246815-16-6

CID: 71316304

Formula: C20H23NO4

MW: 347.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	347.4
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	347.20036869
Monoisotopic Mass	347.20036869
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	458
Isotope Atom Count	6
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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